N-[2-(2-methylpropanesulfonyl)ethyl]-2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetamide

• ChemBase编号: 506589
• 分子式: C12H19N3O4S
• 平均质量: 301.36196
• 单一同位素质量: 301.1096271
• SMILES: c1(=O)n(CC(=O)NCCS(=O)(=O)CC(C)C)cccn1
• Canonical SMILES: CC(CS(=O)(=O)CCNC(=O)Cn1cccnc1=O)C
• InChI: InChI=1S/C12H19N3O4S/c1-10(2)9-20(18,19)7-5-13-11(16)8-15-6-3-4-14-12(15)17/h3-4,6,10H,5,7-9H2,1-2H3,(H,13,16)
• InChIKey: CVVWQHJFAJMQNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-methylpropanesulfonyl)ethyl]-2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetamide
• IUPAC传统名: N-[2-(2-methylpropanesulfonyl)ethyl]-2-(2-oxopyrimidin-1-yl)acetamide
• 别名: N-[2-(isobutylsulfonyl)ethyl]-2-(2-oxopyrimidin-1(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.956161
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4518287
• LogD (pH = 7.4): -1.4518287
• Log P: -1.4518287
• 摩尔折射率: 74.5076 cm^3
• 极化性: 29.292322 Å^3
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.32
• LOG S: -1.58
• 极化表面积: 98.13 Å^2
• 可自由旋转的化学键: 7